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CAS Number: 1821-29-0

SMILES : CC(C)C=CC(=O)C

CHEM : (E)-5-methylhex-3-en-2-one

MOL FOR: C7 H12 O1

MOL WT : 112.17

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.73

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 135.00 (Adapted Stein & Brown method)

Melting Pt (deg C): -54.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.89 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.32E+003 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 3567

log Kow used: 1.73 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1541.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 7.22E-005 atm-m3/mole (7.31E+000 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 4.092E-004 atm-m3/mole (4.146E+001 Pa-m3/mole)

VP: 9.89 mm Hg (source: MPBPVP)

WS: 3.57E+003 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.73 (KowWin est)

Log Kaw used: -2.530 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.260

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7010

Biowin2 (Non-Linear Model) : 0.7237

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9288 (weeks )

Biowin4 (Primary Survey Model) : 3.6637 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4591

Biowin6 (MITI Non-Linear Model): 0.5340

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1074

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.22E+003 Pa (9.16 mm Hg)

Log Koa (Koawin est ): 4.260

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.46E-009

Octanol/air (Koa) model: 4.47E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.87E-008

Mackay model : 1.97E-007

Octanol/air (Koa) model: 3.57E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 53.1366 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 59.9766 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.416 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.140 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.535625 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec [Trans-]

Half-Life = 17.911 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 8.955 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

1.43E-007 (Junge-Pankow, Mackay avg)

3.57E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 22.96 L/kg (MCI method)

Log Koc: 1.361 (MCI method)

Koc : 119.6 L/kg (Kow method)

Log Koc: 2.078 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.808 (BCF = 6.429 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7315 days (HL = 0.1856 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.752 (BCF = 5.646)

Log BAF Arnot-Gobas method (upper trophic) = 0.752 (BAF = 5.646)

log Kow used: 1.73 (estimated)

Volatilization from Water:

Henry LC: 7.22E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.669 hours

Half-Life from Model Lake : 194.3 hours (8.095 days)

Removal In Wastewater Treatment:

Total removal: 5.65 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.91 percent

Total to Air: 3.65 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.786 3.8 1000

Water 35.6 360 1000

Soil 63.5 720 1000

Sediment 0.0993 3.24e+003 0

Persistence Time: 316 hr

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